1-(2,4-dicyanophenyl)-1-methoxypropane-2-sulfonamide

C12H13N3O3S — CID 134542367

IUPAC1-(2,4-dicyanophenyl)-1-methoxypropane-2-sulfonamide
SMILESCOC(c1ccc(C#N)cc1C#N)C(C)S(N)(=O)=O
InChIInChI=1S/C12H13N3O3S/c1-8(19(15,16)17)12(18-2)11-4-3-9(6-13)5-10(11)7-14/h3-5,8,12H,1-2H3,(H2,15,16,17)
InChIKeyTUSGJTDHQYLCHY-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.79
Rot. Bonds4

About 1-(2,4-dicyanophenyl)-1-methoxypropane-2-sulfonamide

1-(2,4-dicyanophenyl)-1-methoxypropane-2-sulfonamide (PubChem CID 134542367) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 1-(2,4-dicyanophenyl)-1-methoxypropane-2-sulfonamide.

Molecular Properties

Compound Name1-(2,4-dicyanophenyl)-1-methoxypropane-2-sulfonamide
PubChem CID134542367
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name1-(2,4-dicyanophenyl)-1-methoxypropane-2-sulfonamide
SMILESCOC(c1ccc(C#N)cc1C#N)C(C)S(N)(=O)=O
InChIInChI=1S/C12H13N3O3S/c1-8(19(15,16)17)12(18-2)11-4-3-9(6-13)5-10(11)7-14/h3-5,8,12H,1-2H3,(H2,15,16,17)
InChIKeyTUSGJTDHQYLCHY-UHFFFAOYSA-N
XLogP0.79
TPSA116.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2R)-1-(2,4-dicyanophenyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide
CID 122702514
(1R,2S)-1-(2,4-dicyanophenyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide;(1S,2S)-1-(2,4-dicyanophenyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide;(1R,2R)-1-(2,4-dicyanophenyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide;(1S,2R)-1-(2,4-dicyanophenyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide
CID 158260594
4-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile;4-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile
CID 159973319
(1S,2S)-1-(2-cyano-4-fluorophenyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide
CID 122702409
4-[(1R)-1-aminoethyl]-3-methoxybenzonitrile
CID 130815780
4-(1-aminoethyl)-3-methoxybenzonitrile
CID 130000093
2,4-dicyanobenzenesulfonyl chloride
CID 19612240
3-methoxy-4-(3-methylbutan-2-yl)benzonitrile
CID 166663498
[1-(4-cyano-2-methylphenyl)-2-methylpropyl] carbamate
CID 174590940
4-methylbenzene-1,3-dicarbonitrile
CID 10080505
2-amino-4-cyano-N-(2-methoxypropyl)benzenesulfonamide
CID 102694330
3-[(1R)-1-aminoethyl]-4-hydroxybenzonitrile
CID 121233508

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dicyanophenyl)-1-methoxypropane-2-sulfonamide?
The IUPAC name of 1-(2,4-dicyanophenyl)-1-methoxypropane-2-sulfonamide (CID 134542367) is 1-(2,4-dicyanophenyl)-1-methoxypropane-2-sulfonamide.
What is the SMILES notation for 1-(2,4-dicyanophenyl)-1-methoxypropane-2-sulfonamide?
The canonical SMILES for 1-(2,4-dicyanophenyl)-1-methoxypropane-2-sulfonamide is COC(c1ccc(C#N)cc1C#N)C(C)S(N)(=O)=O.
What is the InChIKey of 1-(2,4-dicyanophenyl)-1-methoxypropane-2-sulfonamide?
The InChIKey is TUSGJTDHQYLCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-8(19(15,16)17)12(18-2)11-4-3-9(6-13)5-10(11)7-14/h3-5,8,12H,1-2H3,(H2,15,16,17).
What are the key properties of 1-(2,4-dicyanophenyl)-1-methoxypropane-2-sulfonamide?
1-(2,4-dicyanophenyl)-1-methoxypropane-2-sulfonamide has a molecular weight of 279.32 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dicyanophenyl)-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 134542367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).